Simulating self-assembly of nanoparticles in tumor environments

Abstract

Self-assembly is important in nanomedicine and increasingly plays a role in drug-delivery or imaging applications in tumors. Predicting behavior and dynamics of nanoparticle systems is very difficult, especially when assembling and disassembling particles are involved. To address this challenge, the Bhatia lab has developed NanoDoc (http: //nanodoc.org), an online game that allows users around the world to design and simulate nanoparticle treatments. During this project, we were able to implement mechanisms to effectively describe and simulate self-assembly in NanoDoc. As a bench mark for our simulator, we show that we are able to reproduce laboratory experiments in the literature. The simulator was then made available to the crowd and a challenge was proposed that requires users to perform self-assembly in a scenario aimed at improving the accumulation of imaging agents in tumors.